PubChemLite - 17-oxo-4-propyl-2,16,19,20-tetrahydrocuraninium chloride (C22H27N2O)

Structural Information

Molecular Formula

SMILES

CCC[N+]12CCC34[C@@H]1C[C@@H](C(=CC)C2)C(=C3NC5=CC=CC=C45)C=O

InChI

InChI=1S/C22H26N2O/c1-3-10-24-11-9-22-18-7-5-6-8-19(18)23-21(22)17(14-25)16(12-20(22)24)15(4-2)13-24/h4-8,14,16,20H,3,9-13H2,1-2H3/p+1/t16-,20-,22?,24?/m0/s1

InChIKey

NNGQLOSIKGOGJJ-PBRMVIDLSA-O

Compound name

(11S,17S)-12-ethylidene-14-propyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.21962	183.4
[M+Na]+	358.20156	190.5
[M-H]-	334.20506	184.5
[M+NH4]+	353.24616	205.5
[M+K]+	374.17550	176.4
[M+H-H2O]+	318.20960	177.2
[M+HCOO]-	380.21054	192.8
[M+CH3COO]-	394.22619	191.7
[M+Na-2H]-	356.18701	186.7
[M]+	335.21179	180.1
[M]-	335.21289	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.21962

183.4

[M+Na]+

358.20156

190.5

[M-H]-

334.20506

184.5

[M+NH4]+

353.24616

205.5

[M+K]+

374.17550

176.4

[M+H-H2O]+

318.20960

177.2

[M+HCOO]-

380.21054

192.8

[M+CH3COO]-

394.22619

191.7

[M+Na-2H]-

356.18701

186.7

[M]+

335.21179

180.1

[M]-

335.21289

180.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

17-oxo-4-propyl-2,16,19,20-tetrahydrocuraninium chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe